[3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H27F3N5O3P — CID 170565909

About [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565909) has the molecular formula C22H27F3N5O3P and a molecular weight of 497.46 g/mol. Its IUPAC name is [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 170565909
• Molecular Formula: C22H27F3N5O3P
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.18
• IUPAC Name: [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CP(C)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(n5cnc(C(F)(F)F)n5)C4)C3)C2)cc1
• InChI: InChI=1S/C22H27F3N5O3P/c1-34(2,32)18-5-3-15(4-6-18)11-33-17-9-28(10-17)20(31)29-12-21(13-29)7-16(8-21)30-14-26-19(27-30)22(23,24)25/h3-6,14,16-17H,7-13H2,1-2H3
• InChIKey: KZEUHWZLISZQCH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565909) is [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CP(C)(=O)c1ccc(COC2CN(C(=O)N3CC4(CC(n5cnc(C(F)(F)F)n5)C4)C3)C2)cc1.

What is the InChIKey of [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is KZEUHWZLISZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N5O3P/c1-34(2,32)18-5-3-15(4-6-18)11-33-17-9-28(10-17)20(31)29-12-21(13-29)7-16(8-21)30-14-26-19(27-30)22(23,24)25/h3-6,14,16-17H,7-13H2,1-2H3.

What are the key properties of [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 497.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-dimethylphosphorylphenyl)methoxy]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).